1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[[methyl-(3-methyl-1H-pyrrolo[2,3-c]pyridin-2-yl)amino]methyl]pentan-2-ol

C23H27F4N3O2 — CID 67216142

About 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[[methyl-(3-methyl-1H-pyrrolo[2,3-c]pyridin-2-yl)amino]methyl]pentan-2-ol

1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[[methyl-(3-methyl-1H-pyrrolo[2,3-c]pyridin-2-yl)amino]methyl]pentan-2-ol (PubChem CID 67216142) has the molecular formula C23H27F4N3O2 and a molecular weight of 453.48 g/mol. Its IUPAC name is 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[[methyl-(3-methyl-1H-pyrrolo[2,3-c]pyridin-2-yl)amino]methyl]pentan-2-ol.

Molecular Properties

• Compound Name: 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[[methyl-(3-methyl-1H-pyrrolo[2,3-c]pyridin-2-yl)amino]methyl]pentan-2-ol
• PubChem CID: 67216142
• Molecular Formula: C23H27F4N3O2
• Molecular Weight: 453.48 g/mol
• Exact Mass: 453.20
• IUPAC Name: 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[[methyl-(3-methyl-1H-pyrrolo[2,3-c]pyridin-2-yl)amino]methyl]pentan-2-ol
• SMILES: COc1ccc(F)cc1C(C)(C)CC(O)(CN(C)c1[nH]c2cnccc2c1C)C(F)(F)F
• InChI: InChI=1S/C23H27F4N3O2/c1-14-16-8-9-28-11-18(16)29-20(14)30(4)13-22(31,23(25,26)27)12-21(2,3)17-10-15(24)6-7-19(17)32-5/h6-11,29,31H,12-13H2,1-5H3
• InChIKey: OJXDZMSGDPCSHF-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 61.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.48
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[[methyl-(3-methyl-1H-pyrrolo[2,3-c]pyridin-2-yl)amino]methyl]pentan-2-ol?

The IUPAC name of 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[[methyl-(3-methyl-1H-pyrrolo[2,3-c]pyridin-2-yl)amino]methyl]pentan-2-ol (CID 67216142) is 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[[methyl-(3-methyl-1H-pyrrolo[2,3-c]pyridin-2-yl)amino]methyl]pentan-2-ol.

What is the SMILES notation for 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[[methyl-(3-methyl-1H-pyrrolo[2,3-c]pyridin-2-yl)amino]methyl]pentan-2-ol?

The canonical SMILES for 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[[methyl-(3-methyl-1H-pyrrolo[2,3-c]pyridin-2-yl)amino]methyl]pentan-2-ol is COc1ccc(F)cc1C(C)(C)CC(O)(CN(C)c1[nH]c2cnccc2c1C)C(F)(F)F.

What is the InChIKey of 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[[methyl-(3-methyl-1H-pyrrolo[2,3-c]pyridin-2-yl)amino]methyl]pentan-2-ol?

The InChIKey is OJXDZMSGDPCSHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F4N3O2/c1-14-16-8-9-28-11-18(16)29-20(14)30(4)13-22(31,23(25,26)27)12-21(2,3)17-10-15(24)6-7-19(17)32-5/h6-11,29,31H,12-13H2,1-5H3.

What are the key properties of 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[[methyl-(3-methyl-1H-pyrrolo[2,3-c]pyridin-2-yl)amino]methyl]pentan-2-ol?

1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[[methyl-(3-methyl-1H-pyrrolo[2,3-c]pyridin-2-yl)amino]methyl]pentan-2-ol has a molecular weight of 453.48 g/mol, XLogP of 5.12, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[[methyl-(3-methyl-1H-pyrrolo[2,3-c]pyridin-2-yl)amino]methyl]pentan-2-ol is sourced from PubChem (CID 67216142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).